(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid - Moligand™ , Agonist of C3a receptor, CAS No.S608796, Agonist of C3a receptor

CAS: S608796 Cat. No.: S608796 PubChem CID: 71566654

GRADE & PURITY Moligand™

Synonyms

compound 17

Storage

Room temperature

Specifications

Synonyms

compound 17

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of C3a receptor

Names and Identifiers

• Canonical Smiles: CC(C[C@@H](c1occ(n1)C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)c1c[nH]c2c1cccc2)C
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
• InChIKey: WGEOKEOSKNNXJR-ROUUACIJSA-N
• INCHI: 1S/C24H31N7O5/c1-13(2)10-18(30-20(32)15-11-28-16-7-4-3-6-14(15)16)22-31-19(12-36-22)21(33)29-17(23(34)35)8-5-9-27-24(25)26/h3-4,6-7,11-13,17-18,28H,5,8-10H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)(H4,25,26,27)/t17-,18-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C1=NC(=CO1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C2=CNC3=CC=CC=C32
• PubChem CID: 71566654

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Indolecarboxamides and derivatives Indoles Pyrrole carboxamides 2-heteroaryl carboxamides 2,4-disubstituted oxazoles Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - Indolecarboxamide derivative - Indolecarboxylic acid derivative - Indole - Indole or derivatives - 2-heteroaryl carboxamide - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - 2,4-disubstituted 1,3-oxazole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Oxazole - Azole - Pyrrole - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Carboximidamide - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

C3AR1 Tchem C3a anaphylatoxin chemotactic receptor (6 Activities)

Discover Target: C3AR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

C3AR1 Tchem C3a anaphylatoxin chemotactic receptor (750 Activities)

Discover Target: C3AR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action